| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:25:30 UTC |
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| Updated at | 2020-11-18 16:38:09 UTC |
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| CannabisDB ID | CDB003154 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PE-NMe2(18:2(9Z,12Z)/20:1(13Z)) |
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| Description | This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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| Structure | |
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| Synonyms | | Value | Source |
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| [2-(Dimethylamino)ethoxy]({2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinate | Generator |
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| Chemical Formula | C45H84NO8P |
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| Average Molecular Weight | 798.14 |
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| Monoisotopic Molecular Weight | 797.5935 |
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| IUPAC Name | [2-(dimethylamino)ethoxy]({2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinic acid |
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| Traditional Name | 2-(dimethylamino)ethoxy(2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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| InChI Identifier | InChI=1S/C45H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h14-17,20,23,43H,5-13,18-19,21-22,24-42H2,1-4H3,(H,49,50)/b16-14-,17-15-,23-20- |
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| InChI Key | NOPCQQOUDNHEIY-LVUVTWDCSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerophospholipids |
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| Sub Class | Glycerophosphoethanolamines |
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| Direct Parent | Dimethylphosphatidylethanolamines |
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| Alternative Parents | |
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| Substituents | - Dimethylphosphatidylethanolamine
- Phosphoethanolamine
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Dicarboxylic acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid ester
- Amino acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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